[(3aR,4S,6R,6aR,7S,9aS,9bR)-6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
PubChem CID: 162967240
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4S,6R,6aR,7S,9aS,9bR)-6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SDFSRLRVBFJUAZ-MFGYTLRQSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.829 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.687 |
| Compound Name | [(3aR,4S,6R,6aR,7S,9aS,9bR)-6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.725610200000001 |
| Inchi | InChI=1S/C20H26O7/c1-9-7-13(24-6)17-15(9)18-16(10(2)19(23)26-18)14(25-11(3)21)8-20(17,5)27-12(4)22/h7,13-18H,2,8H2,1,3-6H3/t13-,14-,15+,16+,17-,18+,20+/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]2[C@@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)OC(=O)C)OC(=O)C)C(=C)C(=O)O3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Boreale (Plant) Rel Props:Source_db:cmaup_ingredients